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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on DyGa2Cu3 by Materials Project

DyCu3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to twelve equivalent Cu and six equivalent Ga atoms. All Dy–Cu bond lengths are 3.31 Å. All Dy–Ga bond lengths are 3.03 Å. Cu is bonded to four equivalent Dy, four equivalent Cu, and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing CuDy4Ga4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Ga bond lengths are 2.52 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGa3Cu by Materials Project

DyCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Dy–Cu bond lengths are 3.38 Å. There are eight shorter (3.13 Å) and four longer (3.38 Å) Dy–Ga bond lengths. Cu is bonded to four equivalent Dy and eight Ga atoms to form distorted CuDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuDy4Ga8 cuboctahedra, edges with two equivalent GaDy4Ga4Cu4 cuboctahedra, faces with four equivalent CuDy4Ga8 cuboctahedra, and faces with four equivalent GaDy4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.88 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Dy, two equivalent Cu, and three Ga atoms. There are one shorter (2.44 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Dy, four equivalent Cu, and four equivalent Ga atoms to form GaDy4Ga4Cu4 cuboctahedra that share corners with four equivalent CuDy4Ga8 cuboctahedra, corners with twelve equivalent GaDy4Ga4Cu4 cuboctahedra, edges with two equivalent CuDy4Ga8 cuboctahedra, faces with four equivalent CuDy4Ga8 cuboctahedra, and faces with four equivalent GaDy4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga5Cu12 by Materials Project

Dy2Cu12Ga5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to fifteen Cu and four Ga atoms. There are a spread of Dy–Cu bond distances ranging from 3.01–3.35 Å. There are one shorter (3.11 Å) and three longer (3.39 Å) Dy–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy, six Cu, and four Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.72 Å. There are two shorter (2.51 Å) and two longer (3.00 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to three equivalent Dy, six Cu, and three Ga atoms to form a mixture of distorted edge, face, and corner-sharing CuDy3Ga3Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. There are two shorter (2.55 Å) and one longer (2.75 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Dy, eight Cu, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Dy, nine Cu, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2GaCu3 by Materials Project

Dy2Cu3Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.94–3.16 Å. There are one shorter (3.01 Å) and two longer (3.14 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.94–3.15 Å. There are two shorter (3.01 Å) and one longer (3.05 Å) Dy–Ga bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. There are two shorter (2.50 Å) and one longer (2.76 Å) Cu–Cu bond lengths. The Cu–Ga bond length is 2.53 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, two Cu, and two equivalent Ga atoms. The Cu–Cu bond length is 2.55 Å. Both Cu–Ga bond lengths are 2.48 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. The Cu–Ga bond length is 2.72 Å. Ga is bonded in a 10-coordinate geometry to six Dy and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Ga2Cu)2 by Materials Project

Dy3(CuGa2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to five Cu and seven Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.99–3.21 Å. There are a spread of Dy–Ga bond distances ranging from 3.00–3.24 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Cu and eight Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.98–3.24 Å. There are a spread of Dy–Ga bond distances ranging from 3.02–3.20 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are one shorter (3.12 Å) and two longer (3.22 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.00–3.21 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are a spread of Dy–Cu bond distances ranging from 3.00–3.20 Å. There are a spread of Dy–Ga bond distances ranging from 3.04–3.23 Å. In the fifth Dy site, Dy is bonded in a 12-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.04–3.22 Å. In the sixth Dy site, Dy is bonded in a 12-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.04–3.23 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. The Cu–Cu bond length is 2.60 Å. There are two shorter (2.52 Å) and one longer (2.79 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.51–2.79 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.52–2.80 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.53 Å) and one longer (2.82 Å) Cu–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. The Ga–Ga bond length is 2.55 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga3Cu by Materials Project

Dy2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Dy–Cu bond lengths are 2.89 Å. There are a spread of Dy–Ga bond distances ranging from 2.98–3.39 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Dy–Cu bond lengths are 3.21 Å. There are six shorter (2.96 Å) and three longer (3.37 Å) Dy–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are three shorter (2.56 Å) and one longer (2.98 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Dy, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.09 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗